[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate

C14H17F3O3S — CID 134951814

IUPAC[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate
SMILESC[C@H]1CCCC[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)20-21(18,19)14(15,16)17/h6-10,13H,2-5H2,1H3/t10-,13-/m0/s1
InChIKeyHDXHJGRCWLVDDD-GWCFXTLKSA-N
MW322.35 g/mol
LogP4.21
Rot. Bonds3

About [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate

[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate (PubChem CID 134951814) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate
PubChem CID134951814
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate
SMILESC[C@H]1CCCC[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)20-21(18,19)14(15,16)17/h6-10,13H,2-5H2,1H3/t10-,13-/m0/s1
InChIKeyHDXHJGRCWLVDDD-GWCFXTLKSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate (CID 134951814) is [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate is C[C@H]1CCCC[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HDXHJGRCWLVDDD-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)20-21(18,19)14(15,16)17/h6-10,13H,2-5H2,1H3/t10-,13-/m0/s1.
What are the key properties of [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 322.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134951814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).